Journal of chemical theory and computation
Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry.
James H Thorpe, Peter R Franke, John F Stanton, David H Bross, Branko Ruscic
Published: 202610.1021/acs.jctc.5c01720
Abstract
A series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol-1, kJ mol-1, and 20 cm-1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH4 test suite. A…
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